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BioLiP

PDB CCD ID: 2II
Number of entries in BioLiP: 1
Chemical formula: C31 H31 N5 O3
InChI: InChI=1S/C31H31N5O3/c1-3-29(37)35-14-11-25(18-35)36-19-28(22-9-12-32-13-10-22)30(33-36)23-5-4-6-26(16-23)39-20-21-7-8-27-24(15-21)17-34(2)31(27)38/h4-10,12-13,15-16,19,25H,3,11,14,17-18,20H2,1-2H3/t25-/m0/s1
InChIKey: HBXVRUOUGUETDX-VWLOTQADSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CC[CH](C1)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(C1)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6
OpenEye OEToolkits 2.0.7CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6
CACTVS 3.385CCC(=O)N1CC[C@@H](C1)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4
Name:2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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